2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid

C13H18ClIN2O4S — CID 155278783

IUPAC2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
SMILESCC(CCI)NC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2
InChIInChI=1S/C13H18ClIN2O4S/c1-8(5-6-15)16-13(18)11-10(14)12(22(19,20)21)9-4-2-3-7-17(9)11/h8H,2-7H2,1H3,(H,16,18)(H,19,20,21)
InChIKeyLYQKVVTZBKAKHC-UHFFFAOYSA-N
MW460.72 g/mol
LogP2.67
Rot. Bonds5

About 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid

2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid (PubChem CID 155278783) has the molecular formula C13H18ClIN2O4S and a molecular weight of 460.72 g/mol. Its IUPAC name is 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid.

Molecular Properties

Compound Name2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
PubChem CID155278783
Molecular FormulaC13H18ClIN2O4S
Molecular Weight460.72 g/mol
Exact Mass459.97
IUPAC Name2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
SMILESCC(CCI)NC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2
InChIInChI=1S/C13H18ClIN2O4S/c1-8(5-6-15)16-13(18)11-10(14)12(22(19,20)21)9-4-2-3-7-17(9)11/h8H,2-7H2,1H3,(H,16,18)(H,19,20,21)
InChIKeyLYQKVVTZBKAKHC-UHFFFAOYSA-N
XLogP2.67
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The IUPAC name of 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid (CID 155278783) is 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid.
What is the SMILES notation for 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The canonical SMILES for 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid is CC(CCI)NC(=O)c1c(Cl)c(S(=O)(=O)O)c2n1CCCC2.
What is the InChIKey of 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
The InChIKey is LYQKVVTZBKAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClIN2O4S/c1-8(5-6-15)16-13(18)11-10(14)12(22(19,20)21)9-4-2-3-7-17(9)11/h8H,2-7H2,1H3,(H,16,18)(H,19,20,21).
What are the key properties of 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid?
2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid has a molecular weight of 460.72 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-iodobutan-2-ylcarbamoyl)-5,6,7,8-tetrahydroindolizine-1-sulfonic acid is sourced from PubChem (CID 155278783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).